2-(5-bromothiophen-2-yl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 77865
• Molecular Formular: C6H5BrO3S
• Molecular Mass: 237.0711
• Monoisotopic Mass: 235.91427702
• SMILES: s1c(ccc1C(=O)C=O)Br.O
• Canonical SMILES: Brc1ccc(s1)C(=O)C=O.O
• InChI: InChI=1S/C6H3BrO2S.H2O/c7-6-2-1-5(10-6)4(9)3-8;/h1-3H;1H2
• InChIKey: FEJAPSSZHPASMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)-2-oxoacetaldehyde hydrate
• Synonyms: 5-Bromo-2-thiopheneglyoxal hydrate; (5-Bromothien-2-yl)(oxo)acetaldehyde hydrate; 1-(5-Bromothien-2-yl)-2,2-dihydroxyethan-1-one; (5-Bromothien-2-yl)glyoxal hydrate 95%

Database IDs

• CAS Number: 852619-28-4
• MDL Number: MFCD05864647; MFCD08705872
• PubChem SID: 162042708
• PubChem CID: 44118546

CALCULATED PROPERTIES

• Acid pKa: 13.03605
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.468194
• LogD (pH = 7.4): 2.468193
• Log P: 2.468194
• Molar Refractivity: 40.9897 cm^3
• Polarizability: 15.95589 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%